ContaminantDB: Nifedipine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:57:52 UTC

Update Date

2016-11-09 01:15:32 UTC

Accession Number

CHEM017136

Identification

Common Name

Nifedipine

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester	ChEBI
Adalat	ChEBI
Adapine	ChEBI
Coracten	ChEBI
Nifecard	ChEBI
Nifecor	ChEBI
Nifedipino	ChEBI
Nifedipinum	ChEBI
Nifedipres	ChEBI
Procardia	ChEBI
Afeditab CR	Kegg
BAY-a-1040	HMDB
Cordipin	HMDB
Monohydrochloride, nifedipine	HMDB
Nifedipine monohydrochloride	HMDB
Nifedipine orion brand	HMDB
Nifedipine pfizer brand	HMDB
Nifedipine-gtis	HMDB
AWD pharma brand OF nifedipine	HMDB
BAY a 1040	HMDB
Bayer brand OF nifedipine	HMDB
Korinfar	HMDB
Nifedipine krka brand	HMDB
Pfizer brand OF nifedipine	HMDB
Procardia XL	HMDB
Cordipine	HMDB
Fenigidin	HMDB
Orion brand OF nifedipine	HMDB
Adcock ingram brand OF nifedipine	HMDB
Corinfar	HMDB
KRKA brand OF nifedipine	HMDB
Nifangin	HMDB
Nifedipine bayer brand	HMDB
Nifedipine gtis	HMDB
Vascard	HMDB

Chemical Formula

C₁₇H₁₈N₂O₆

Average Molecular Mass

346.335 g/mol

Monoisotopic Mass

346.116 g/mol

CAS Registry Number

21829-25-4

IUPAC Name

3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

nifedipine

SMILES

COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC

InChI Identifier

InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

InChI Key

HYIMSNHJOBLJNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Nitroaromatic compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Amino acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Secondary aliphatic amine
Enamine
Organic oxoazanium
Secondary amine
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dihydropyridine (CHEBI:7565 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.49	ALOGPS
logP	1.82	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.16 m³·mol⁻¹	ChemAxon
Polarizability	33.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n0-1195000000-7e4e6770da078dff666a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0v4i-1691000000-c4842fe2c3070d6e90dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0v4i-1691000000-c4842fe2c3070d6e90dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0fxy-0940000000-23744bb64d78de13acb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0490000000-93e13f20c2b96fd21829	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0gia-0192000000-7d81ad696e86cf9c1ebd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0uy0-0492000000-a75cb00c5cb3e8f0c2c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-9dada371e9f135db7acf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-568982a20ecb8f9fbb78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0095-5196000000-a8be024a63e01b939a2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-2d2fce579fb1386f8738	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-5ebd1372ca17a57d813a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-3095000000-ad731a5dda860a940c77	Spectrum